3-O-Benzylnaltrexone
TL;DR: 3-O-Benzylnaltrexone (CAS 153567-11-4) is a chemical compound with molecular formula C27H29NO4 and molecular weight 431.20966 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Also Known As: 3-Benzylnaltrexone, 3-O-Benzylnaltrexone, 17-Cpm-nal, J1.214.713I, 17-(Cyclopropylmethyl)-7-benzyl-4,5-epoxy-3,14-dihydroxymorphinan-6-one
Technical Specifications
| Molecular Formula | C27H29NO4 |
| Molecular Weight | 431.20966 g/mol |
| XLogP | 3.7 |
| Topological Polar Surface Area (TPSA) | 59.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 431.20966 Da |
| Heavy Atoms | 32 |
| Complexity | 763.0 |
| SMILES | C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)OCC7=CC=CC=C7)O5)O |
| InChIKey | NIBRTUHQXLSONU-LHIMOPHOSA-N |
Chemical Property Profile of 3-O-Benzylnaltrexone
Property Insights of 3-O-Benzylnaltrexone
The XLogP value of 3.7 indicates that 3-O-Benzylnaltrexone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.0 Ų, 3-O-Benzylnaltrexone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-O-Benzylnaltrexone has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3-O-Benzylnaltrexone?
The CAS number of 3-O-Benzylnaltrexone is 153567-11-4.
What is the molecular formula of 3-O-Benzylnaltrexone?
The molecular formula of 3-O-Benzylnaltrexone is C27H29NO4.
What is the molecular weight of 3-O-Benzylnaltrexone?
The molecular weight of 3-O-Benzylnaltrexone is 431.20966 g/mol.
Where can I buy 3-O-Benzylnaltrexone?
You can request a quote for 3-O-Benzylnaltrexone directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-O-Benzylnaltrexone?
Yes, CoreyChem provides custom synthesis services for 3-O-Benzylnaltrexone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.